3,3''-Dimethyl-3H,3''H-dispiro[1,3-benzothiazole-2,1'-cyclohexane-4',2''-[1,3]benzothiazole]
CN1c2ccccc2SC13CCC4(CC3)N(c5ccccc5S4)C
InChI=1S/C20H22N2S2/c1-21-15-7-3-5-9-17(15)23-19(21)11-13-20(14-12-19)22(2)16-8-4-6-10-18(16)24-20/h3-10H,11-14H2,1-2H3
QMXWAPQUTAPIEB-UHFFFAOYSA-N
CSID:12095071, http://www.chemspider.com/Chemical-Structure.12095071.html (accessed 08:06, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.69 (Adapted Stein & Brown method) Melting Pt (deg C): 190.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-009 (Modified Grain method) Subcooled liquid VP: 4.21E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.005728 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0061523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.320E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -3.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1996 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4819 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4534 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2315 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3847 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.61E-005 Pa (4.21E-007 mm Hg) Log Koa (Koawin est ): 10.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0534 Octanol/air (Koa) model: 0.0173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.81 Octanol/air (Koa) model: 0.581 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.1973 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.902E+004 Log Koc: 4.839 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.764 (BCF = 5.807e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 3.71E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 299.1 hours (12.46 days) Half-Life from Model Lake : 3420 hours (142.5 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00586 1.36 1000 Water 0.833 4.32e+003 1000 Soil 40.8 8.64e+003 1000 Sediment 58.4 3.89e+004 0 Persistence Time: 1.05e+004 hr
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